2-methoxy-4-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenol

• ChemBase编号: 641510
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C24H30N4O2/c1-16-12-20-18(3)25-24(26-21(20)13-17(16)2)28-9-5-8-27(10-11-28)15-19-6-7-22(29)23(14-19)30-4/h6-7,12-14,29H,5,8-11,15H2,1-4H3
• InChIKey: KDYQUTFVLUZIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-4-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenol
• 别名: 2-methoxy-4-{[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.935365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0161865
• LogD (pH = 7.4): 3.8035064
• Log P: 4.446031
• 摩尔折射率: 121.8212 cm^3
• 极化性: 47.054214 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.46
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3